(3S,4R)-4-methyl-1-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperidine-3,4-diol

• ChemBase ID: 845822
• Molecular Formular: C13H17N5O3
• Molecular Mass: 291.30578
• Monoisotopic Mass: 291.13313943
• SMILES: c1(n2c(nn1)nc(cc2)C)C(=O)N1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: Cc1ccn2c(n1)nnc2C(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C13H17N5O3/c1-8-3-5-18-10(15-16-12(18)14-8)11(20)17-6-4-13(2,21)9(19)7-17/h3,5,9,19,21H,4,6-7H2,1-2H3/t9-,13+/m0/s1
• InChIKey: OOMXYHGYERHKSM-TVQRCGJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-methyl-1-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperidine-3,4-diol
• IUPAC Traditional name: (3S,4R)-4-methyl-1-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperidine-3,4-diol
• Synonyms: (3S*,4R*)-4-methyl-1-[(7-methyl[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)carbonyl]piperidine-3,4-diol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -1.42
• LOG S: -1.42
• Polar Surface Area: 103.85 Å^2
• Rotatable Bonds: 1
• H Acceptors: 6
• H Donor: 2

JChem

• Molar Refractivity: 77.4059 cm^3
• Polarizability: 27.83217 Å^3
• Polar Surface Area: 103.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.465985
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4379082
• LogD (pH = 7.4): -2.4379082
• Log P: -2.4379077